NOMAD Laboratory
NOMAD Centre of Excellence

Bringing computational materials science to exascale

Exascale Codes

  • Bringing DFT, Green-function methods, and coupled-cluster theory to exascale
  • Supporting entire code families, covering planewaves (PW), linearized augmented PWs, and atom-centred orbitals
  • Follow us on GitHub

Exascale Workflows

  • Enabling exascale computations by advanced workflows
  • Covering high-throughput computations and beyond-DFT workflows
  • Learn how to work with ASE/ASR and FireWorks in this tutorial

Extreme-scale data

  • Advance the NOMAD AI toolkit and bring it towards near-real-time performance
  • Like to visit the NOMAD Laboratory and its services for up- and downloading, and exploring materials data? 
  • Watch our video tutorials to learn how to work with the AI toolkit
Feb 26, 2016

NOMAD drives standardization and comparability in material science data

In the CECAM Workshop "Towards a Common Format for Computational Materials Science Data" representatives of more than 20 leading material science simulation packages worked together on solving long standing issues.

The topics covered were a common data format including a library and API, a common representation of important data, and ways of making results comparable. Beyond the importance of the progress made for the NOMAD laboratory, it improves the development and capabilities of programs in the whole field.

Presentations included:

  • C. Draxl, HU Berlin - Quantities related to excited-state calculations, and
  • L. Ghiringhelli, FHI - A Common energy zero for total energies.